1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate

C15H24O4 — CID 101137295

IUPAC1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
SMILESCOC(=O)CCC(=O)OC(C)(C)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C15H24O4/c1-11-5-7-12(8-6-11)15(2,3)19-14(17)10-9-13(16)18-4/h5,12H,6-10H2,1-4H3/t12-/m1/s1
InChIKeyYDCBIAFJHNXPIQ-GFCCVEGCSA-N
MW268.35 g/mol
LogP3.01
Rot. Bonds5

About 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate

1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate (PubChem CID 101137295) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
PubChem CID101137295
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
SMILESCOC(=O)CCC(=O)OC(C)(C)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C15H24O4/c1-11-5-7-12(8-6-11)15(2,3)19-14(17)10-9-13(16)18-4/h5,12H,6-10H2,1-4H3/t12-/m1/s1
InChIKeyYDCBIAFJHNXPIQ-GFCCVEGCSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate (CID 101137295) is 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate is COC(=O)CCC(=O)OC(C)(C)[C@@H]1CC=C(C)CC1.
What is the InChIKey of 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate?
The InChIKey is YDCBIAFJHNXPIQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H24O4/c1-11-5-7-12(8-6-11)15(2,3)19-14(17)10-9-13(16)18-4/h5,12H,6-10H2,1-4H3/t12-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate?
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate is sourced from PubChem (CID 101137295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).